tert-butyl 4-[2-[4-[[(2S)-2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]carbamoyl]phenoxy]ethyl]piperidine-1-carboxylate

C27H43N3O8S — CID 67720883

IUPACtert-butyl 4-[2-[4-[[(2S)-2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]carbamoyl]phenoxy]ethyl]piperidine-1-carboxylate
SMILESCCCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(OCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1)C(=O)OC
InChIInChI=1S/C27H43N3O8S/c1-6-7-18-39(34,35)29-23(25(32)36-5)19-28-24(31)21-8-10-22(11-9-21)37-17-14-20-12-15-30(16-13-20)26(33)38-27(2,3)4/h8-11,20,23,29H,6-7,12-19H2,1-5H3,(H,28,31)/t23-/m0/s1
InChIKeyUYDGYRZJQPYRFE-QHCPKHFHSA-N
MW569.72 g/mol
LogP3.09
Rot. Bonds13

About tert-butyl 4-[2-[4-[[(2S)-2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]carbamoyl]phenoxy]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-[[(2S)-2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]carbamoyl]phenoxy]ethyl]piperidine-1-carboxylate (PubChem CID 67720883) has the molecular formula C27H43N3O8S and a molecular weight of 569.72 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[[(2S)-2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]carbamoyl]phenoxy]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-[[(2S)-2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]carbamoyl]phenoxy]ethyl]piperidine-1-carboxylate
PubChem CID67720883
Molecular FormulaC27H43N3O8S
Molecular Weight569.72 g/mol
Exact Mass569.28
IUPAC Nametert-butyl 4-[2-[4-[[(2S)-2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]carbamoyl]phenoxy]ethyl]piperidine-1-carboxylate
SMILESCCCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(OCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1)C(=O)OC
InChIInChI=1S/C27H43N3O8S/c1-6-7-18-39(34,35)29-23(25(32)36-5)19-28-24(31)21-8-10-22(11-9-21)37-17-14-20-12-15-30(16-13-20)26(33)38-27(2,3)4/h8-11,20,23,29H,6-7,12-19H2,1-5H3,(H,28,31)/t23-/m0/s1
InChIKeyUYDGYRZJQPYRFE-QHCPKHFHSA-N
XLogP3.09
TPSA140.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.72
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[2-[4-[[(2S)-2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]carbamoyl]phenoxy]ethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

(2S)-2-(butylsulfonylamino)-5-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethoxy]phenyl]pentanoic acid
CID 54054083
(2S)-2-(butylsulfonylamino)-3-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]phenyl]propanoic acid
CID 13006050
tert-butyl 4-[4-[[2-[[(2S)-2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxobutyl]piperidine-1-carboxylate
CID 70297085
(3S)-3-(butylsulfonylamino)-4-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]phenyl]butanoic acid
CID 10325016
tert-butyl 4-[4-[4-[(2S)-2-(benzylsulfonylamino)-3-methoxy-3-oxopropyl]phenoxy]butyl]piperidine-1-carboxylate
CID 10371164
methyl 2-(butylsulfonylamino)-3-[4-[2-(1-pyridin-4-ylpiperidin-4-yl)ethoxy]phenyl]propanoate
CID 57139987
tert-butyl 4-[2-(4-ethylphenoxy)ethyl]piperidine-1-carboxylate
CID 143255517
tert-butyl 4-[4-[4-[2-(benzenesulfonamido)-3-methoxy-3-oxopropyl]phenoxy]butyl]piperidine-1-carboxylate
CID 70044479
tert-butyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 58808104
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
tert-butyl 4-[2-(4-cyanophenoxy)ethyl]piperidine-1-carboxylate
CID 23034009
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[[(2S)-2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]carbamoyl]phenoxy]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-[[(2S)-2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]carbamoyl]phenoxy]ethyl]piperidine-1-carboxylate (CID 67720883) is tert-butyl 4-[2-[4-[[(2S)-2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]carbamoyl]phenoxy]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-[[(2S)-2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]carbamoyl]phenoxy]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-[[(2S)-2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]carbamoyl]phenoxy]ethyl]piperidine-1-carboxylate is CCCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(OCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1)C(=O)OC.
What is the InChIKey of tert-butyl 4-[2-[4-[[(2S)-2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]carbamoyl]phenoxy]ethyl]piperidine-1-carboxylate?
The InChIKey is UYDGYRZJQPYRFE-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H43N3O8S/c1-6-7-18-39(34,35)29-23(25(32)36-5)19-28-24(31)21-8-10-22(11-9-21)37-17-14-20-12-15-30(16-13-20)26(33)38-27(2,3)4/h8-11,20,23,29H,6-7,12-19H2,1-5H3,(H,28,31)/t23-/m0/s1.
What are the key properties of tert-butyl 4-[2-[4-[[(2S)-2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]carbamoyl]phenoxy]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[4-[[(2S)-2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]carbamoyl]phenoxy]ethyl]piperidine-1-carboxylate has a molecular weight of 569.72 g/mol, XLogP of 3.09, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-[[(2S)-2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]carbamoyl]phenoxy]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 67720883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).